1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

C15H21N3O8S — CID 2900147

IUPAC1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O4S.C2H2O4/c1-2-21(19,20)15-8-6-14(7-9-15)11-12-4-3-5-13(10-12)16(17)18;3-1(4)2(5)6/h3-5,10H,2,6-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyFVUHWCGZPQPFHQ-UHFFFAOYSA-N
MW403.41 g/mol
LogP0.22
Rot. Bonds5

About 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid

1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (PubChem CID 2900147) has the molecular formula C15H21N3O8S and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
PubChem CID2900147
Molecular FormulaC15H21N3O8S
Molecular Weight403.41 g/mol
Exact Mass403.10
IUPAC Name1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
SMILESCCS(=O)(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H19N3O4S.C2H2O4/c1-2-21(19,20)15-8-6-14(7-9-15)11-12-4-3-5-13(10-12)16(17)18;3-1(4)2(5)6/h3-5,10H,2,6-9,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyFVUHWCGZPQPFHQ-UHFFFAOYSA-N
XLogP0.22
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid (CID 2900147) is 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is CCS(=O)(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
The InChIKey is FVUHWCGZPQPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.C2H2O4/c1-2-21(19,20)15-8-6-14(7-9-15)11-12-4-3-5-13(10-12)16(17)18;3-1(4)2(5)6/h3-5,10H,2,6-9,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid?
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid has a molecular weight of 403.41 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2900147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).